1BaBr2-1-2--1_0_0_-1-Iz-0_0

Overview: Ba₂Br₄ Stackings Band structure and DOS Miscellaneous

Layer group number	72
Bilayer ID	BaBr2-1a59eff92917-2--1_0_0_-1-Iz-0_0
Slide Stability	Stable
Space group	P-3m1
Binding Energy (gs) [meV/Å²]	9.291
Distance [Å]	2.953
Space group number	164
Band gap (PBE)	3.880
Magnetic	No
Layer group	p-3m1
Number of layers	2
Monolayer ID	BaBr2-1a59eff92917

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.692	0.000	0.000	Yes
2	-2.346	4.064	0.000	Yes
3	0.000	0.000	28.349	No

Lengths [Å]	4.692	4.692	28.349
Angles [°]	90.000	90.000	120.000

AB2/1BaBr2-1/monolayer/stackings.png

Stacking	Binding energy [meV/Å²]	Slide Stability
1BaBr2-1-2-1_0_0_1-0_0	4.798	-
1BaBr2-1-2--1_0_0_-1-Iz-0.33_-0.33	4.823	-
1BaBr2-1-2--1_0_0_-1-Iz-0_0	9.291	Stable
1BaBr2-1-2-1_0_0_1--0.67_-0.33	9.879	Stable
1BaBr2-1-2--1_0_0_-1-Iz--0.33_-0.67	10.418	Stable

Key values [eV]

Miscellaneous details
Unique ID	BaBr2-1a59eff92917-2--1_0_0_-1-Iz-0_0
Number of atoms	6
Number of species	2
Formula	Ba₂Br₄
Reduced formula	BaBr₂
Stoichiometry	AB₂
Unit cell area [Å²]	19.068
evac	3.973
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917/BaBr2-2--1_0_0_-1-Iz-0_0
Monolayer ID	BaBr2-1a59eff92917
Bilayer ID	BaBr2-1a59eff92917-2--1_0_0_-1-Iz-0_0
Number of layers	2
Layer group number	72
Layer group	p-3m1
Space group number	164

Miscellaneous details
Space group	P-3m1
equivalent_atoms	[0 1 2 0 1 2]
has_inversion_symmetry	Yes
Magnetic	No
Band gap (PBE)	3.880
gap_pbe_dir	3.900
gap_pbe_nosoc	3.929
gap_pbe_dir_nosoc	3.951
dipz	0.000
with_props	Yes
Slide Stability	Stable
Binding energy (zscan)	9.000
Binding Energy (gs) [meV/Å²]	9.291
Distance [Å]	2.953